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PUBCHEM-ZINC06651498

 MMsINC code: MMs03834427
Type: Neutral
Formula: C25H28N4O
SMILES:   O=C(N1CCC(CC1)c1nccn1Cc1ncccc1)C1CCc2c(C1)cccc2
InChI:   InChI=1/C25H28N4O/c30-25(22-9-8-19-5-1-2-6-21(19)17-22)28-14-10-20(11-15-28)24-27-13-16-29(24)18-23-7-3-4-12-26-23/h1-7,12-13,16,20,22H,8-11,14-15,17-18H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.526 g/mol  logS: -3.1911  SlogP: 4.10384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127462  Sterimol/B1: 4.07626  Sterimol/B2: 4.27614  Sterimol/B3: 5.37189
  Sterimol/B4: 7.15339  Sterimol/L: 17.3575 
 
 Surface and Volume Properties
  Accessible surface: 682.547  Positive charged surface: 477.597  Negative charged surface: 204.95  Volume: 403.25
  Hydrophobic surface: 620.246  Hydrophilic surface: 62.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.